5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one

C14H20BrN3O — CID 114442063

IUPAC5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
SMILESCC1CC(Nc2c(Br)cnn(CC3CCC3)c2=O)C1
InChIInChI=1S/C14H20BrN3O/c1-9-5-11(6-9)17-13-12(15)7-16-18(14(13)19)8-10-3-2-4-10/h7,9-11,17H,2-6,8H2,1H3
InChIKeyJTVRHTVUVWYWOS-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.02
Rot. Bonds4

About 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one

5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one (PubChem CID 114442063) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
PubChem CID114442063
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
SMILESCC1CC(Nc2c(Br)cnn(CC3CCC3)c2=O)C1
InChIInChI=1S/C14H20BrN3O/c1-9-5-11(6-9)17-13-12(15)7-16-18(14(13)19)8-10-3-2-4-10/h7,9-11,17H,2-6,8H2,1H3
InChIKeyJTVRHTVUVWYWOS-UHFFFAOYSA-N
XLogP3.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one (CID 114442063) is 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one is CC1CC(Nc2c(Br)cnn(CC3CCC3)c2=O)C1.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one?
The InChIKey is JTVRHTVUVWYWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-5-11(6-9)17-13-12(15)7-16-18(14(13)19)8-10-3-2-4-10/h7,9-11,17H,2-6,8H2,1H3.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one has a molecular weight of 326.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one is sourced from PubChem (CID 114442063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).